[(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C30H33N7O6S — CID 142497968

About [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142497968) has the molecular formula C30H33N7O6S and a molecular weight of 619.70 g/mol. Its IUPAC name is [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142497968
• Molecular Formula: C30H33N7O6S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.22
• IUPAC Name: [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C30H33N7O6S/c1-19-7-9-22(10-8-19)44(39,40)37-13-11-23-28(36-12-5-6-20(36)17-38)33-30(34-29(23)37)32-26-16-35(18-31-26)21-14-24(41-2)27(43-4)25(15-21)42-3/h7-11,13-16,18,20,38H,5-6,12,17H2,1-4H3,(H,32,33,34)/t20-/m0/s1
• InChIKey: HURGQNPKNSIITL-FQEVSTJZSA-N
• XLogP: 3.89
• TPSA: 145.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 142497968) is [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is HURGQNPKNSIITL-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H33N7O6S/c1-19-7-9-22(10-8-19)44(39,40)37-13-11-23-28(36-12-5-6-20(36)17-38)33-30(34-29(23)37)32-26-16-35(18-31-26)21-14-24(41-2)27(43-4)25(15-21)42-3/h7-11,13-16,18,20,38H,5-6,12,17H2,1-4H3,(H,32,33,34)/t20-/m0/s1.

What are the key properties of [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 619.70 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-(4-methylphenyl)sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142497968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).